UseTheForce/DarkSide/atype.F90

!!
!! Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
!!
!! The University of Notre Dame grants you ("Licensee") a
!! non-exclusive, royalty free, license to use, modify and
!! redistribute this software in source and binary code form, provided
!! that the following conditions are met:
!!
!! 1. Acknowledgement of the program authors must be made in any
!!    publication of scientific results based in part on use of the
!!    program.  An acceptable form of acknowledgement is citation of
!!    the article in which the program was described (Matthew
!!    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
!!    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
!!    Parallel Simulation Engine for Molecular Dynamics,"
!!    J. Comput. Chem. 26, pp. 252-271 (2005))
!!
!! 2. Redistributions of source code must retain the above copyright
!!    notice, this list of conditions and the following disclaimer.
!!
!! 3. Redistributions in binary form must reproduce the above copyright
!!    notice, this list of conditions and the following disclaimer in the
!!    documentation and/or other materials provided with the
!!    distribution.
!!
!! This software is provided "AS IS," without a warranty of any
!! kind. All express or implied conditions, representations and
!! warranties, including any implied warranty of merchantability,
!! fitness for a particular purpose or non-infringement, are hereby
!! excluded.  The University of Notre Dame and its licensors shall not
!! be liable for any damages suffered by licensee as a result of
!! using, modifying or distributing the software or its
!! derivatives. In no event will the University of Notre Dame or its
!! licensors be liable for any lost revenue, profit or data, or for
!! direct, indirect, special, consequential, incidental or punitive
!! damages, however caused and regardless of the theory of liability,
!! arising out of the use of or inability to use software, even if the
!! University of Notre Dame has been advised of the possibility of
!! such damages.
!!

!! module defines atypes available to simulation

module atype_module

  use vector_class
  implicit none
  private

  type (Vector), pointer, public :: atypes => null()

  public :: new_atype
  
contains
  
  subroutine new_atype(ident, is_Directional, is_LennardJones, &
       is_Electrostatic, is_Charge, is_Dipole, is_Sticky, is_GayBerne, &
       is_EAM, is_Shape, is_FLARB, status)
    
    integer,intent(in) :: ident
    logical,intent(in) :: is_Directional, is_LennardJones, is_Electrostatic
    logical,intent(in) :: is_Charge, is_Dipole, is_Sticky, is_GayBerne, is_EAM
    logical,intent(in) :: is_Shape, is_FLARB
    integer,intent(out) :: status

    integer :: me
        
    status = 0
    
    if (.not. associated(atypes)) then
       !! There are 16 properties to worry about for now.  
       !! Fix this if needed for more atomic properties
       atypes => initialize(17)
       if (.not.associated(atypes)) then
          status = -1
          return
       endif
    endif
    
    me = addElement(atypes)

    call setElementProperty(atypes, me, "c_ident", ident)
    
    call setElementProperty(atypes, me, "is_Directional", is_Directional)
    call setElementProperty(atypes, me, "is_LennardJones", is_LennardJones)
    call setElementProperty(atypes, me, "is_Electrostatic", is_Electrostatic)
    call setElementProperty(atypes, me, "is_Charge", is_Charge)
    call setElementProperty(atypes, me, "is_Dipole", is_Dipole)
    call setElementProperty(atypes, me, "is_Sticky", is_Sticky)
    call setElementProperty(atypes, me, "is_GayBerne", is_GayBerne)
    call setElementProperty(atypes, me, "is_EAM", is_EAM)
    call setElementProperty(atypes, me, "is_Shape", is_Shape)
    call setElementProperty(atypes, me, "is_FLARB", is_FLARB)
    
  end subroutine new_atype
  
end module atype_module

Revision:	1948
Committed:	Fri Jan 14 20:31:16 2005 UTC (19 years, 6 months ago) by gezelter
File size:	3899 byte(s)
Log Message:	separating modules and C/Fortran interface subroutines
#	Content
1	!!
2	!! Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3	!!
4	!! The University of Notre Dame grants you ("Licensee") a
5	!! non-exclusive, royalty free, license to use, modify and
6	!! redistribute this software in source and binary code form, provided
7	!! that the following conditions are met:
8	!!
9	!! 1. Acknowledgement of the program authors must be made in any
10	!! publication of scientific results based in part on use of the
11	!! program. An acceptable form of acknowledgement is citation of
12	!! the article in which the program was described (Matthew
13	!! A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14	!! J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15	!! Parallel Simulation Engine for Molecular Dynamics,"
16	!! J. Comput. Chem. 26, pp. 252-271 (2005))
17	!!
18	!! 2. Redistributions of source code must retain the above copyright
19	!! notice, this list of conditions and the following disclaimer.
20	!!
21	!! 3. Redistributions in binary form must reproduce the above copyright
22	!! notice, this list of conditions and the following disclaimer in the
23	!! documentation and/or other materials provided with the
24	!! distribution.
25	!!
26	!! This software is provided "AS IS," without a warranty of any
27	!! kind. All express or implied conditions, representations and
28	!! warranties, including any implied warranty of merchantability,
29	!! fitness for a particular purpose or non-infringement, are hereby
30	!! excluded. The University of Notre Dame and its licensors shall not
31	!! be liable for any damages suffered by licensee as a result of
32	!! using, modifying or distributing the software or its
33	!! derivatives. In no event will the University of Notre Dame or its
34	!! licensors be liable for any lost revenue, profit or data, or for
35	!! direct, indirect, special, consequential, incidental or punitive
36	!! damages, however caused and regardless of the theory of liability,
37	!! arising out of the use of or inability to use software, even if the
38	!! University of Notre Dame has been advised of the possibility of
39	!! such damages.
40	!!
41
42	!! module defines atypes available to simulation
43
44	module atype_module
45
46	use vector_class
47	implicit none
48	private
49
50	type (Vector), pointer, public :: atypes => null()
51
52	public :: new_atype
53
54	contains
55
56	subroutine new_atype(ident, is_Directional, is_LennardJones, &
57	is_Electrostatic, is_Charge, is_Dipole, is_Sticky, is_GayBerne, &
58	is_EAM, is_Shape, is_FLARB, status)
59
60	integer,intent(in) :: ident
61	logical,intent(in) :: is_Directional, is_LennardJones, is_Electrostatic
62	logical,intent(in) :: is_Charge, is_Dipole, is_Sticky, is_GayBerne, is_EAM
63	logical,intent(in) :: is_Shape, is_FLARB
64	integer,intent(out) :: status
65
66	integer :: me
67
68	status = 0
69
70	if (.not. associated(atypes)) then
71	!! There are 16 properties to worry about for now.
72	!! Fix this if needed for more atomic properties
73	atypes => initialize(17)
74	if (.not.associated(atypes)) then
75	status = -1
76	return
77	endif
78	endif
79
80	me = addElement(atypes)
81
82	call setElementProperty(atypes, me, "c_ident", ident)
83
84	call setElementProperty(atypes, me, "is_Directional", is_Directional)
85	call setElementProperty(atypes, me, "is_LennardJones", is_LennardJones)
86	call setElementProperty(atypes, me, "is_Electrostatic", is_Electrostatic)
87	call setElementProperty(atypes, me, "is_Charge", is_Charge)
88	call setElementProperty(atypes, me, "is_Dipole", is_Dipole)
89	call setElementProperty(atypes, me, "is_Sticky", is_Sticky)
90	call setElementProperty(atypes, me, "is_GayBerne", is_GayBerne)
91	call setElementProperty(atypes, me, "is_EAM", is_EAM)
92	call setElementProperty(atypes, me, "is_Shape", is_Shape)
93	call setElementProperty(atypes, me, "is_FLARB", is_FLARB)
94
95	end subroutine new_atype
96
97	end module atype_module
98